<div dir="auto">I referred this information: <a href="https://people.sissa.it/~dalcorso/thermo_pw/user_guide/node9.html">https://people.sissa.it/~dalcorso/thermo_pw/user_guide/node9.html</a><div dir="auto"><br></div><div dir="auto">But didn't understand the order of running the three files (<a href="http://scf.in">scf.in</a>, ph_control, thermo_control)</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 21 Aug 2020, 10:12 pm Pooja Vyas, <<a href="mailto:poojavyas595@gmail.com">poojavyas595@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto">I'm just following the method of example 22.<div dir="auto">But what should be the order of running the three input files?</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 21 Aug 2020, 10:03 pm Andrea Dal Corso, <<a href="mailto:dalcorso@sissa.it" target="_blank" rel="noreferrer">dalcorso@sissa.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">There are tutorial, examples and the user's guide with these<br>
information.<br>
Please read these before starting big calculations.<br>
Note that the computation of temperature dependent elastic constant<br>
requires a lot of computational resources and its implementation is<br>
still work in progress.<br>
<br>
Andrea<br>
<br>
<br>
On Fri, 2020-08-21 at 21:38 +0530, Pooja Vyas wrote:<br>
> Dear user,<br>
> I want to compute elastic constants at various temperatures using<br>
> thermo_pw. According to the user guide, I made three input files i.e<br>
> one<br>
> for pw.x (named it <a href="http://scf.in" rel="noreferrer noreferrer noreferrer" target="_blank">scf.in</a>), second file named phonon_control and<br>
> third file<br>
> named thermo_control.<br>
> <br>
> I first made a run using the following command,<br>
> <br>
> mpirun -n np thermo_pw.x -ni ni ... < <a href="http://scf.in" rel="noreferrer noreferrer noreferrer" target="_blank">scf.in</a> > scf.out<br>
> <br>
> My query is, what is the next step or the next command that I should<br>
> give/follow to compute elastic constants at various temperatures.<br>
> <br>
> What about the use of phonon_control and thermo_control files? should<br>
> I run the same command that is stated above again but this time with<br>
> these two as input files?<br>
> <br>
> Is the same command to be used for running all three files one by<br>
> one?<br>
> Any kind of help is appreciated.<br>
> <br>
> Thanks and regards.<br>
> _______________________________________________<br>
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-- <br>
Andrea Dal Corso Tel. 0039-040-3787428<br>
SISSA, Via Bonomea 265 Fax. 0039-040-3787249<br>
I-34136 Trieste (Italy) e-mail: <a href="mailto:dalcorso@sissa.it" rel="noreferrer noreferrer" target="_blank">dalcorso@sissa.it</a><br>
<br>
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